Author:
Brammer Jan C.,Blanke Gerd,Kellner Claudia,Hoffmann Alexander,Herres-Pawlis Sonja,Schatzschneider Ulrich
Abstract
AbstractTUCAN is a canonical serialization format that is independent of domain-specific concepts of structure and bonding. The atomic number is the only chemical feature that is used to derive the TUCAN format. Other than that, the format is solely based on the molecular topology. Validation is reported on a manually curated test set of molecules as well as a library of non-chemical graphs. The serialization procedure generates a canonical “tuple-style” output which is bidirectional, allowing the TUCAN string to serve as both identifier and descriptor. Use of the Python NetworkX graph library facilitated a compact and easily extensible implementation.
Graphical Abstract
Funder
Deutsche Forschungsgemeinschaft
Volkswagen Foundation
Julius-Maximilians-Universität Würzburg
Publisher
Springer Science and Business Media LLC
Subject
Library and Information Sciences,Computer Graphics and Computer-Aided Design,Physical and Theoretical Chemistry,Computer Science Applications
Cited by
5 articles.
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